MMsINC Database Search


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MMsINC code: MMs00812338

Type: Neutral
Formula: C₁₉H₁₈N₄O

SMILES:

Oc1ccc(cc1)/C(=N/Nc1nc(nc(c1)C)-c1ccccc1)/C

InChI:

InChI=1/C19H18N4O/c1-13-12-18(21-19(20-13)16-6-4-3-5-7-16)23-22-14(2)15-8-10-17(24)11-9-15/h3-12,24H,1-2H3,(H,20,21,23)/b22-14+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.895 kcal/mol

Physical Properties
Molecular Weight: 318.38 g/mol	logS: -5.16429	SlogP: 3.99372	Reactive groups: 0

Topological Properties
Globularity: 0.00598309	Sterimol/B1: 2.3858	Sterimol/B2: 2.51684	Sterimol/B3: 2.58519
Sterimol/B4: 9.88473	Sterimol/L: 15.7049

Surface and Volume Properties
Accessible surface: 601.39	Positive charged surface: 343.634	Negative charged surface: 252.164	Volume: 317.25
Hydrophobic surface: 497.749	Hydrophilic surface: 103.641

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.